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First-principles study on the adsorption properties of phenylalanine on carbon graphitic structures

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An Erratum to this article was published on 01 January 2016

Abstract

Using ab-initio density functional theory, we investigate the binding properties of phenylalanine, an amino acid, on graphitic carbon structures, such as graphene, nanotubes, and their modified structures. We focus especially on the effect of the adsorbate on the geometrical and the electronic structures of the absorbents. The phenylalanine molecule is found to bind weakly on pristine graphitic structures with a binding energy of 40−70 meV and not to change the electronic configuration of the graphitic structures, implying that the phenylalanine molecule may not be detected on pristine graphitic structures. On the other hand, the phenylalanine molecule exhibits a substantial increase in its binding energy up to ~2.60 eV on the magnesium-decorated boron-doped graphitic structures. We discover that the Fermi level of the system, which was shifted below the Dirac point of the graphitic structures due to p-doping by boron substitution, can be completely restored to the Dirac point because of the amino acid adsorption. This behavior implies that such modified structures can be utilized to detect phenylalanine molecules.

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Authors and Affiliations

  1. Department of Physics and Research Institute for Basic Sciences, Kyung Hee University, Seoul, 02447, Korea

    Seoung-Hun Kang, Dae-Gyeon Kwon, Sora Park & Young-Kyun Kwon

  2. LG Chem Research Park, Daejeon, 34122, Korea

    Dae-Gyeon Kwon

  3. Electronics and Telecommunications Research Institute (ETRI), Daejeon, 34129, Korea

    Sora Park

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  1. Seoung-Hun Kang
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  2. Dae-Gyeon Kwon
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  3. Sora Park
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  4. Young-Kyun Kwon
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Correspondence to Young-Kyun Kwon.

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Kang, SH., Kwon, DG., Park, S. et al. First-principles study on the adsorption properties of phenylalanine on carbon graphitic structures. Journal of the Korean Physical Society 67, 2020–2025 (2015). https://doi.org/10.3938/jkps.67.2020

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